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CAS Number: 35376-00-2
SMILES : COC(=O)CCCCCC=O
CHEM :
MOL FOR: C8 H14 O3
MOL WT : 158.20
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 220.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5011
log Kow used: 1.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13307 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.02E-007 atm-m3/mole (5.08E-002 Pa-m3/mole)
Group Method: 9.30E-008 atm-m3/mole (9.42E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.193E-006 atm-m3/mole (5.261E-001 Pa-m3/mole)
VP: 0.125 mm Hg (source: MPBPVP)
WS: 5.01E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.34 (KowWin est)
Log Kaw used: -4.688 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.028
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1310
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0121 (weeks )
Biowin4 (Primary Survey Model) : 4.0451 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2441
Biowin6 (MITI Non-Linear Model): 0.9951
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1809
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 15.5 Pa (0.116 mm Hg)
Log Koa (Koawin est ): 6.028
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E-007
Octanol/air (Koa) model: 2.62E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.01E-006
Mackay model : 1.55E-005
Octanol/air (Koa) model: 2.09E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.5018 E-12 cm3/molecule-sec
Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.351 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.13E-005 (Junge-Pankow, Mackay avg)
2.09E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 23.52 L/kg (Kow method)
Log Koc: 1.371 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec
Kb Half-Life at pH 8: 120.916 days
Kb Half-Life at pH 7: 3.310 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.551 (BCF = 3.553 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6792 days (HL = 0.02093 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.266 (BCF = 1.844)
Log BAF Arnot-Gobas method (upper trophic) = 0.266 (BAF = 1.844)
log Kow used: 1.34 (estimated)
Volatilization from Water:
Henry LC: 9.3E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7920 hours (330 days)
Half-Life from Model Lake : 8.65E+004 hours (3604 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.677 8.7 1000
Water 36.6 360 1000
Soil 62.6 720 1000
Sediment 0.0824 3.24e+003 0
Persistence Time: 438 hr